Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8161507 | Physica B: Condensed Matter | 2018 | 6 Pages |
Abstract
Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0Â K, the phase boundary of C15 to C36 is 207.79Â GPa, and the phase transition from C36 to C14 is 265.61Â GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Li-Zhi He, Jun Zhu, Lin Zhang,